CID 3282665

3-(4-isopropylphenyl)-1-propene

Structural Information

Molecular Formula

C₁₂H₁₆

SMILES

CC(C)C1=CC=C(C=C1)CC=C

InChI

InChI=1S/C12H16/c1-4-5-11-6-8-12(9-7-11)10(2)3/h4,6-10H,1,5H2,2-3H3

InChIKey

QBLYEXXCHLBGNO-UHFFFAOYSA-N

Compound name

1-propan-2-yl-4-prop-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 160.1252 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	161.13248	135.4
[M+Na]+	183.11442	142.6
[M-H]-	159.11792	139.0
[M+NH4]+	178.15902	156.6
[M+K]+	199.08836	139.9
[M+H-H2O]+	143.12246	130.0
[M+HCOO]-	205.12340	158.2
[M+CH3COO]-	219.13905	181.6
[M+Na-2H]-	181.09987	140.3
[M]+	160.12465	135.5
[M]-	160.12575	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe